2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione

C25H23F3N4O4 — CID 172611125

IUPAC2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1CCN(N2C(=O)c3ccc(CN4CCC(c5ccccc5C(F)(F)F)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H23F3N4O4/c26-25(27,28)20-4-2-1-3-17(20)16-7-10-30(11-8-16)14-15-5-6-18-19(13-15)23(35)32(22(18)34)31-12-9-21(33)29-24(31)36/h1-6,13,16H,7-12,14H2,(H,29,33,36)
InChIKeyMABSEMYGIVUDGH-UHFFFAOYSA-N
MW500.48 g/mol
LogP3.54
Rot. Bonds4

About 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 172611125) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione
PubChem CID172611125
Molecular FormulaC25H23F3N4O4
Molecular Weight500.48 g/mol
Exact Mass500.17
IUPAC Name2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1CCN(N2C(=O)c3ccc(CN4CCC(c5ccccc5C(F)(F)F)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H23F3N4O4/c26-25(27,28)20-4-2-1-3-17(20)16-7-10-30(11-8-16)14-15-5-6-18-19(13-15)23(35)32(22(18)34)31-12-9-21(33)29-24(31)36/h1-6,13,16H,7-12,14H2,(H,29,33,36)
InChIKeyMABSEMYGIVUDGH-UHFFFAOYSA-N
XLogP3.54
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 172611356
5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611051
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 172611254
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 172611076
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-thiophen-3-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 172610964
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 172611042
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione
CID 172610462
1-[3-oxo-6-[[4-(N-phenylanilino)piperidin-1-yl]methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611039
5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611413
5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611170
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 172611180
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 172611126

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione (CID 172611125) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione is O=C1CCN(N2C(=O)c3ccc(CN4CCC(c5ccccc5C(F)(F)F)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is MABSEMYGIVUDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c26-25(27,28)20-4-2-1-3-17(20)16-7-10-30(11-8-16)14-15-5-6-18-19(13-15)23(35)32(22(18)34)31-12-9-21(33)29-24(31)36/h1-6,13,16H,7-12,14H2,(H,29,33,36).
What are the key properties of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione?
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 500.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 172611125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).